5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C114H134ClF9N25O11P5S — CID 161404199

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 161404199) has the molecular formula C114H134ClF9N25O11P5S and a molecular weight of 2423.86 g/mol. Its IUPAC name is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 161404199
• Molecular Formula: C114H134ClF9N25O11P5S
• Molecular Weight: 2423.86 g/mol
• Exact Mass: 2421.86
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CCP(=O)(CC)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(C(=O)CC4CCNCC4)C3)n2)cc1.CN(C)c1ncccc1CNc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.CN(c1ccc(P(C)(C)=O)cc1)c1ccnc(Nc2cccc3c2CC(=O)N3)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
• InChI: InChI=1S/C27H37F3N5O2P.C23H25F3N5O2P.C22H26ClN4O4PS.C21H24F3N6OP.C21H22N5O2P/c1-3-38(37,4-2)22-9-7-20(8-10-22)34-26-32-17-23(27(28,29)30)25(35-26)33-21-6-5-19(16-21)24(36)15-18-11-13-31-14-12-18;1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-30(2)19-14(6-5-11-25-19)12-26-18-17(21(22,23)24)13-27-20(29-18)28-15-7-9-16(10-8-15)32(3,4)31;1-26(14-7-9-15(10-8-14)29(2,3)28)19-11-12-22-21(25-19)24-18-6-4-5-17-16(18)13-20(27)23-17/h7-10,17-19,21,31H,3-6,11-16H2,1-2H3,(H2,32,33,34,35);3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27);5-11,13H,12H2,1-4H3,(H2,26,27,28,29);4-12H,13H2,1-3H3,(H,23,27)(H,22,24,25)
• InChIKey: VUPVVEYVKKQMAZ-UHFFFAOYSA-N
• XLogP: 24.22
• TPSA: 455.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.86
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 161404199) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCP(=O)(CC)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCC(C(=O)CC4CCNCC4)C3)n2)cc1.CN(C)c1ncccc1CNc1nc(Nc2ccc(P(C)(C)=O)cc2)ncc1C(F)(F)F.CN(c1ccc(P(C)(C)=O)cc1)c1ccnc(Nc2cccc3c2CC(=O)N3)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.

What is the InChIKey of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is VUPVVEYVKKQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N5O2P.C23H25F3N5O2P.C22H26ClN4O4PS.C21H24F3N6OP.C21H22N5O2P/c1-3-38(37,4-2)22-9-7-20(8-10-22)34-26-32-17-23(27(28,29)30)25(35-26)33-21-6-5-19(16-21)24(36)15-18-11-13-31-14-12-18;1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-30(2)19-14(6-5-11-25-19)12-26-18-17(21(22,23)24)13-27-20(29-18)28-15-7-9-16(10-8-15)32(3,4)31;1-26(14-7-9-15(10-8-14)29(2,3)28)19-11-12-22-21(25-19)24-18-6-4-5-17-16(18)13-20(27)23-17/h7-10,17-19,21,31H,3-6,11-16H2,1-2H3,(H2,32,33,34,35);3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27);5-11,13H,12H2,1-4H3,(H2,26,27,28,29);4-12H,13H2,1-3H3,(H,23,27)(H,22,24,25).

What are the key properties of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 2423.86 g/mol, XLogP of 24.22, 36 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;1-[3-[[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]-2-piperidin-4-ylethanone;4-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[[4-(4-dimethylphosphoryl-N-methylanilino)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161404199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).